ChemSpider 2D Image | dibromoethane | C2H4Br2

dibromoethane

  • Molecular FormulaC2H4Br2
  • Average mass187.861 Da
  • Monoisotopic mass185.867966 Da
  • ChemSpider ID10728

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,1-Dibromethan [German] [ACD/IUPAC Name]
1,1-Dibromoethane [ACD/IUPAC Name]
1,1-Dibromoéthane [French] [ACD/IUPAC Name]
dibromoethane [Wiki]
Ethane, 1,1-dibromo- [ACD/Index Name]
1,1-dibromoetano [Portuguese]
106-93-4 [RN]
209-184-9 [EINECS]
25620-62-6 [RN]
557-91-5 [RN]
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      748 (estimated with error: 62) NIST Spectra mainlib_229839, replib_60660, replib_8007, replib_379586
      698 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 557915; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      706 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 557915; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      712 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 557915; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      718 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 557915; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      723.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 557915; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.1±0.1 g/cm3
Boiling Point: 104.7±8.0 °C at 760 mmHg
Vapour Pressure: 35.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.9±3.0 kJ/mol
Flash Point: -11.2±17.7 °C
Index of Refraction: 1.518
Molar Refractivity: 26.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.48
ACD/KOC (pH 5.5): 312.62
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.48
ACD/KOC (pH 7.4): 312.62
Polar Surface Area: 0 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 88.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  117.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  29.8  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -63 deg C
    BP  (exp database):  109 deg C
    VP  (exp database):  2.56E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1117
       log Kow used: 1.94 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.24e+004 mg/L (25 deg C)
        Exper. Ref:  WAKITA,K ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3432.5 mg/L
    Wat Sol (Exper. database match) =  12400.00
       Exper. Ref:  WAKITA,K ET AL. (1986)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.595E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -1.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5658
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8419  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6475  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2965
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3088
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.41E+003 Pa (25.6 mm Hg)
  Log Koa (Koawin est  ): 3.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E-010 
       Octanol/air (Koa) model:  4.03E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.17E-008 
       Mackay model           :  7.03E-008 
       Octanol/air (Koa) model:  3.22E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2147 E-12 cm3/molecule-sec
      Half-Life =    49.829 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.1E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.04
      Log Koc:  1.545 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.533E-006  L/mol-sec
  Kb Half-Life at pH 8:    2303.945  years  
  Kb Half-Life at pH 7: 2.304E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.792 (BCF = 6.188)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.0013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.016  hours
    Half-Life from Model Lake :      136.9  hours   (5.705 days)

 Removal In Wastewater Treatment:
    Total removal:              36.14  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.52  percent
    Total to Air:               34.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       35.1            1.03e+003    1000       
   Water     35.4            360          1000       
   Soil      29.4            720          1000       
   Sediment  0.117           3.24e+003    0          
     Persistence Time: 197 hr




                    

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